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(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(2-(phenethylamino)ethyl)amino)butanoic acid ID: ALA1288492
PubChem CID: 50915252
Max Phase: Preclinical
Molecular Formula: C24H34N8O5
Molecular Weight: 514.59
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCNCCc2ccccc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C24H34N8O5/c25-16(24(35)36)7-10-31(11-9-27-8-6-15-4-2-1-3-5-15)12-17-19(33)20(34)23(37-17)32-14-30-18-21(26)28-13-29-22(18)32/h1-5,13-14,16-17,19-20,23,27,33-34H,6-12,25H2,(H,35,36)(H2,26,28,29)/t16-,17+,19+,20+,23+/m0/s1
Standard InChI Key: XGAZFLUQTAJLGR-GMDRLUGNSA-N
Molfile:
RDKit 2D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.7616 -0.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 2.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -0.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0002 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -0.4280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -2.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -2.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 -2.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 2.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 2.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -1.2206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -2.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -2.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 1.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 1.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 2.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
2 4 1 0
3 5 1 0
4 7 1 0
7 8 1 0
8 9 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 10 1 0
12 15 1 1
15 19 1 0
18 16 1 0
16 17 2 0
17 15 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
14 24 1 1
24 1 1 0
6 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
23 32 1 0
10 33 1 6
11 34 1 6
7 35 1 6
5 36 1 0
6 36 1 0
8 37 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 514.59Molecular Weight (Monoisotopic): 514.2652AlogP: -1.04#Rotatable Bonds: 13Polar Surface Area: 197.90Molecular Species: ZWITTERIONHBA: 12HBD: 6#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 8#RO5 Violations (Lipinski): 3CX Acidic pKa: 1.67CX Basic pKa: 9.87CX LogP: -3.57CX LogD: -4.88Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.15Np Likeness Score: 0.34
References 1. Mori S, Iwase K, Iwanami N, Tanaka Y, Kagechika H, Hirano T.. (2010) Development of novel bisubstrate-type inhibitors of histone methyltransferase SET7/9., 18 (23): [PMID:21036620 ] [10.1016/j.bmc.2010.10.022 ] 2. Barsyte-Lovejoy, Dalia D and 32 more authors. 2014-09-02 (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells. [PMID:25136132 ] 3. Kaniskan, H Ümit; Konze, Kyle D and Jin, Jian. 2015-02-26 Selective inhibitors of protein methyltransferases. [PMID:25406853 ] 4. Takemoto, Yasushi Y and 16 more authors. 2016-04-28 Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription. [PMID:27088648 ] 5. Min, Wenjian and 10 more authors. 2020-04-01 Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7. [PMID:32088124 ]